6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid

C20H27N3O7S2 — CID 87600183

IUPAC6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCNC(=O)O)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H27N3O7S2/c1-20(2)17(18(24)22-27)23(12-14-31-20)32(28,29)16-9-7-15(8-10-16)30-13-6-4-3-5-11-21-19(25)26/h7-10,17,21,27H,3,5,11-14H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyZPHAOHJAUJRXGI-KRWDZBQOSA-N
MW485.58 g/mol
LogP1.51
Rot. Bonds8

About 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid

6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid (PubChem CID 87600183) has the molecular formula C20H27N3O7S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid.

Molecular Properties

Compound Name6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
PubChem CID87600183
Molecular FormulaC20H27N3O7S2
Molecular Weight485.58 g/mol
Exact Mass485.13
IUPAC Name6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCNC(=O)O)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C20H27N3O7S2/c1-20(2)17(18(24)22-27)23(12-14-31-20)32(28,29)16-9-7-15(8-10-16)30-13-6-4-3-5-11-21-19(25)26/h7-10,17,21,27H,3,5,11-14H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyZPHAOHJAUJRXGI-KRWDZBQOSA-N
XLogP1.51
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid;4-[4-[[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]methyl]phenoxy]but-2-ynyl acetate
CID 162124789

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid?
The IUPAC name of 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid (CID 87600183) is 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid.
What is the SMILES notation for 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid?
The canonical SMILES for 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCNC(=O)O)cc2)[C@H]1C(=O)NO.
What is the InChIKey of 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid?
The InChIKey is ZPHAOHJAUJRXGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O7S2/c1-20(2)17(18(24)22-27)23(12-14-31-20)32(28,29)16-9-7-15(8-10-16)30-13-6-4-3-5-11-21-19(25)26/h7-10,17,21,27H,3,5,11-14H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid?
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid has a molecular weight of 485.58 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid is sourced from PubChem (CID 87600183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).